5-butyl-1'-[3-(5-methylfuran-2-yl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 397019
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)CCC(c1ccc(o1)C)C)nc[nH]2
• InChI: InChI=1S/C23H36N4O/c1-4-5-12-27-14-9-20-22(25-17-24-20)23(27)10-15-26(16-11-23)13-8-18(2)21-7-6-19(3)28-21/h6-7,17-18H,4-5,8-16H2,1-3H3,(H,24,25)
• InChIKey: NOGNSTWWQMITHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-[3-(5-methylfuran-2-yl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-[3-(5-methylfuran-2-yl)butyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[3-(5-methyl-2-furyl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8864276
• LogD (pH = 7.4): 1.1708351
• Log P: 3.1142612
• 摩尔折射率: 115.8301 cm^3
• 极化性: 44.43182 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.5
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 7